7-chloro-2,2-dimethylheptanenitrile

C9H16ClN — CID 14962941

IUPAC7-chloro-2,2-dimethylheptanenitrile
SMILESCC(C)(C#N)CCCCCCl
InChIInChI=1S/C9H16ClN/c1-9(2,8-11)6-4-3-5-7-10/h3-7H2,1-2H3
InChIKeyNNGFBRRUJYGVKS-UHFFFAOYSA-N
MW173.69 g/mol
LogP3.34
Rot. Bonds5

About 7-chloro-2,2-dimethylheptanenitrile

7-chloro-2,2-dimethylheptanenitrile (PubChem CID 14962941) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is 7-chloro-2,2-dimethylheptanenitrile.

Molecular Properties

Compound Name7-chloro-2,2-dimethylheptanenitrile
PubChem CID14962941
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC Name7-chloro-2,2-dimethylheptanenitrile
SMILESCC(C)(C#N)CCCCCCl
InChIInChI=1S/C9H16ClN/c1-9(2,8-11)6-4-3-5-7-10/h3-7H2,1-2H3
InChIKeyNNGFBRRUJYGVKS-UHFFFAOYSA-N
XLogP3.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.69
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,2-dimethylheptanenitrile?
The IUPAC name of 7-chloro-2,2-dimethylheptanenitrile (CID 14962941) is 7-chloro-2,2-dimethylheptanenitrile.
What is the SMILES notation for 7-chloro-2,2-dimethylheptanenitrile?
The canonical SMILES for 7-chloro-2,2-dimethylheptanenitrile is CC(C)(C#N)CCCCCCl.
What is the InChIKey of 7-chloro-2,2-dimethylheptanenitrile?
The InChIKey is NNGFBRRUJYGVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN/c1-9(2,8-11)6-4-3-5-7-10/h3-7H2,1-2H3.
What are the key properties of 7-chloro-2,2-dimethylheptanenitrile?
7-chloro-2,2-dimethylheptanenitrile has a molecular weight of 173.69 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,2-dimethylheptanenitrile is sourced from PubChem (CID 14962941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).